4-acetyl-2-fluorobenzoic acid

• ChemBase ID: 247488
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: c1(c(cc(C(=O)C)cc1)F)C(=O)O
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C9H7FO3/c1-5(11)6-2-3-7(9(12)13)8(10)4-6/h2-4H,1H3,(H,12,13)
• InChIKey: VLZOECVDUSVHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-fluorobenzoic acid
• IUPAC Traditional name: 4-acetyl-2-fluorobenzoic acid
• Synonyms: 4-acetyl-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD20660015
• PubChem SID: 164303398
• PubChem CID: 67224005

CALCULATED PROPERTIES

• Acid pKa: 3.0202334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1129228
• LogD (pH = 7.4): -2.1409624
• Log P: 1.3311782
• Molar Refractivity: 43.9334 cm^3
• Polarizability: 16.1821 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%